Compound Detail
CHEMBL4761197
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Basic Information
| ChEMBL ID | CHEMBL4761197 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QNLJZHBIIUWWIF-MDWZMJQESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
266.3
MW (Da)
3.22
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cocaine esterase CHEMBL3180 | IC50 | 5.88 | 5.88 | 1310.0 | 1 |
| Pancreatic triacylglycerol lipase CHEMBL1687677 | IC50 | 5.16 | 5.16 | 6940.0 | 1 |
| Macrophage migration inhibitory factor CHEMBL2085 | IC50 | 4.84 | 4.425 | 14500.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cocaine esterase | IC50 | = | 1310.0 | nM | 5.88 | Inhibition of hCES2A in human liver microsome assessed as reduction in fluoresce... | 33007602 |
| Pancreatic triacylglycerol lipase | IC50 | = | 6940.0 | nM | 5.16 | Inhibition of porcine pancreatic lipase preincubated for 10 mins followed by 4-M... | 33214035 |
| Macrophage migration inhibitory factor | IC50 | = | 14500.0 | nM | 4.84 | Inhibition of human recombinant MIF enolase activity using phenylpyruvate as sub... | 36587420 |
| Macrophage migration inhibitory factor | IC50 | = | 96500.0 | nM | 4.01 | Inhibition of human recombinant MIF ketonase activity using phenylpyruvate as su... | 36587420 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36587420 | 10.1016/j.ejmech.2022.115050 | Macrophage migration inhibitory factor | 2 |
| 33214035 | 10.1016/j.bmc.2020.115853 | Pancreatic triacylglycerol lipase | 1 |
| 33007602 | 10.1016/j.ejmech.2020.112856 | Cocaine esterase | 1 |
Data from ChEMBL 36 via Core Engine